1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene

C8H5F2NS2 — CID 2392400

IUPAC1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene
SMILESFC(F)Sc1ccc(N=C=S)cc1
InChIInChI=1S/C8H5F2NS2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChIKeyIAEWPVPRODRVHA-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.74
Rot. Bonds3

About 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene

1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene (PubChem CID 2392400) has the molecular formula C8H5F2NS2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene
PubChem CID2392400
Molecular FormulaC8H5F2NS2
Molecular Weight217.27 g/mol
Exact Mass216.98
IUPAC Name1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene
SMILESFC(F)Sc1ccc(N=C=S)cc1
InChIInChI=1S/C8H5F2NS2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChIKeyIAEWPVPRODRVHA-UHFFFAOYSA-N
XLogP3.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-((Trifluoromethyl)thio)aniline
CID 123054
N-{4-[(trifluoromethyl)sulfanyl]phenyl}dicarbonimido/ic diamide/imido
CID 15945046
4-((Difluoromethyl)sulfanyl)aniline
CID 3689135
3-(Methylthio)phenyl isothiocyanate
CID 142841
4-(Methylthio)phenyl isothiocyanate
CID 519185
4-(Methylthio)phenyl isocyanate
CID 2733316
2-(Methylthio)phenyl isothiocyanate
CID 142840
1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene
CID 2733392
3-(Trifluoromethylthio)phenyl isothiocyanate
CID 4411027
N-{4-[(trifluoromethyl)thio]phenyl}imidodicarbonimidic diamide
CID 4190840
Aniline, p-((1,1,2,2-tetrafluoroethyl)thio)-
CID 3013935
4-Difluoromethanesulfinylaniline
CID 3580079

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene (CID 2392400) is 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene is FC(F)Sc1ccc(N=C=S)cc1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene?
The InChIKey is IAEWPVPRODRVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NS2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H.
What are the key properties of 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene?
1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene has a molecular weight of 217.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene is sourced from PubChem (CID 2392400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).